ethane;(Z)-4-(6-fluoro-1,4-dihydrocyclopenta[a]inden-5-yl)-2-phenylbut-2-en-1-imine;1-methyl-2-phenylpyrrole

C35H35FN2 — CID 144876370

IUPACethane;(Z)-4-(6-fluoro-1,4-dihydrocyclopenta[a]inden-5-yl)-2-phenylbut-2-en-1-imine;1-methyl-2-phenylpyrrole
SMILESCC.Cn1cccc1-c1ccccc1.[H]/N=C/C(=C\Cc1c(F)ccc2c1CC1=C2CC=C1)c1ccccc1
InChIInChI=1S/C22H18FN.C11H11N.C2H6/c23-22-12-11-19-18-8-4-7-16(18)13-21(19)20(22)10-9-17(14-24)15-5-2-1-3-6-15;1-12-9-5-8-11(12)10-6-3-2-4-7-10;1-2/h1-7,9,11-12,14,24H,8,10,13H2;2-9H,1H3;1-2H3/b17-9+,24-14+;;
InChIKeyNRYBLZUBGBOVBB-VTYZLPEMSA-N
MW502.68 g/mol
LogP9.09
Rot. Bonds5

About ethane;(Z)-4-(6-fluoro-1,4-dihydrocyclopenta[a]inden-5-yl)-2-phenylbut-2-en-1-imine;1-methyl-2-phenylpyrrole

ethane;(Z)-4-(6-fluoro-1,4-dihydrocyclopenta[a]inden-5-yl)-2-phenylbut-2-en-1-imine;1-methyl-2-phenylpyrrole (PubChem CID 144876370) has the molecular formula C35H35FN2 and a molecular weight of 502.68 g/mol. Its IUPAC name is ethane;(Z)-4-(6-fluoro-1,4-dihydrocyclopenta[a]inden-5-yl)-2-phenylbut-2-en-1-imine;1-methyl-2-phenylpyrrole.

Molecular Properties

Compound Nameethane;(Z)-4-(6-fluoro-1,4-dihydrocyclopenta[a]inden-5-yl)-2-phenylbut-2-en-1-imine;1-methyl-2-phenylpyrrole
PubChem CID144876370
Molecular FormulaC35H35FN2
Molecular Weight502.68 g/mol
Exact Mass502.28
IUPAC Nameethane;(Z)-4-(6-fluoro-1,4-dihydrocyclopenta[a]inden-5-yl)-2-phenylbut-2-en-1-imine;1-methyl-2-phenylpyrrole
SMILESCC.Cn1cccc1-c1ccccc1.[H]/N=C/C(=C\Cc1c(F)ccc2c1CC1=C2CC=C1)c1ccccc1
InChIInChI=1S/C22H18FN.C11H11N.C2H6/c23-22-12-11-19-18-8-4-7-16(18)13-21(19)20(22)10-9-17(14-24)15-5-2-1-3-6-15;1-12-9-5-8-11(12)10-6-3-2-4-7-10;1-2/h1-7,9,11-12,14,24H,8,10,13H2;2-9H,1H3;1-2H3/b17-9+,24-14+;;
InChIKeyNRYBLZUBGBOVBB-VTYZLPEMSA-N
XLogP9.09
TPSA28.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2,4-diphenylbut-2-en-1-imine
CID 144876754
(Z)-1,4-diphenylbut-2-en-1-imine;ethane;1-methyl-2-phenylpyrrole
CID 145387103
(Z)-2-phenylbut-2-en-1-imine;propane
CID 166165004
2-(2-fluorophenyl)-1-methylpyrrole
CID 56622054
ethane;(2Z)-2-[2-(3-fluorodibenzofuran-4-yl)ethylidene]pent-4-en-1-imine
CID 145272727
(Z)-2-[4-[4-[(E)-1-phenylbut-1-enyl]phenyl]naphthalen-1-yl]but-2-en-1-imine
CID 142425002
(Z)-N'-methylidene-2-phenylprop-2-ene-1,3-diimine
CID 144911563
acetylene;N-[4-[(3Z)-3-[(E)-2,4-diphenylbut-2-enylidene]-6-phenyl-2H-indol-1-yl]phenyl]-N-[4-[(2Z)-1-iminopenta-2,4-dien-2-yl]phenyl]-4-pyridin-2-ylaniline;ethane
CID 145110487
(Z)-4-(3-cyclopenta-1,3-dien-1-yl-6-methyl-2-methylsulfanylphenyl)-2-phenylbut-2-en-1-amine;ethane
CID 145094303
(2Z,4Z)-5-iodo-2-phenylpenta-2,4-dien-1-imine
CID 118507154
1-[4-(1-methylpyrrol-2-yl)phenyl]ethanone
CID 84668969
4,7-diphenyl-1H-indene
CID 14940861

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-4-(6-fluoro-1,4-dihydrocyclopenta[a]inden-5-yl)-2-phenylbut-2-en-1-imine;1-methyl-2-phenylpyrrole?
The IUPAC name of ethane;(Z)-4-(6-fluoro-1,4-dihydrocyclopenta[a]inden-5-yl)-2-phenylbut-2-en-1-imine;1-methyl-2-phenylpyrrole (CID 144876370) is ethane;(Z)-4-(6-fluoro-1,4-dihydrocyclopenta[a]inden-5-yl)-2-phenylbut-2-en-1-imine;1-methyl-2-phenylpyrrole.
What is the SMILES notation for ethane;(Z)-4-(6-fluoro-1,4-dihydrocyclopenta[a]inden-5-yl)-2-phenylbut-2-en-1-imine;1-methyl-2-phenylpyrrole?
The canonical SMILES for ethane;(Z)-4-(6-fluoro-1,4-dihydrocyclopenta[a]inden-5-yl)-2-phenylbut-2-en-1-imine;1-methyl-2-phenylpyrrole is CC.Cn1cccc1-c1ccccc1.[H]/N=C/C(=C\Cc1c(F)ccc2c1CC1=C2CC=C1)c1ccccc1.
What is the InChIKey of ethane;(Z)-4-(6-fluoro-1,4-dihydrocyclopenta[a]inden-5-yl)-2-phenylbut-2-en-1-imine;1-methyl-2-phenylpyrrole?
The InChIKey is NRYBLZUBGBOVBB-VTYZLPEMSA-N. The full InChI is InChI=1S/C22H18FN.C11H11N.C2H6/c23-22-12-11-19-18-8-4-7-16(18)13-21(19)20(22)10-9-17(14-24)15-5-2-1-3-6-15;1-12-9-5-8-11(12)10-6-3-2-4-7-10;1-2/h1-7,9,11-12,14,24H,8,10,13H2;2-9H,1H3;1-2H3/b17-9+,24-14+;;.
What are the key properties of ethane;(Z)-4-(6-fluoro-1,4-dihydrocyclopenta[a]inden-5-yl)-2-phenylbut-2-en-1-imine;1-methyl-2-phenylpyrrole?
ethane;(Z)-4-(6-fluoro-1,4-dihydrocyclopenta[a]inden-5-yl)-2-phenylbut-2-en-1-imine;1-methyl-2-phenylpyrrole has a molecular weight of 502.68 g/mol, XLogP of 9.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-4-(6-fluoro-1,4-dihydrocyclopenta[a]inden-5-yl)-2-phenylbut-2-en-1-imine;1-methyl-2-phenylpyrrole is sourced from PubChem (CID 144876370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).